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	hartrees
Energy at 0K	-229.593466
Energy at 298.15K	-229.591214
HF Energy	-229.593466
Nuclear repulsion energy	144.158387

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3480	3336	0.00
2	Σ_g	2335	2239	0.00
3	Σ_g	2120	2032	0.00
4	Σ_g	639	613	0.00
5	Σ_u	3481	3337	208.09
6	Σ_u	2240	2147	0.80
7	Σ_u	1215	1165	3.27
8	Π_g	621	595	0.00
8	Π_g	621	595	0.00
9	Π_g	448	430	0.00
9	Π_g	448	430	0.00
10	Π_g	277	265	0.00
10	Π_g	277	265	0.00
11	Π_u	594	569	89.75
11	Π_u	594	569	89.75
12	Π_u	469	450	0.79
12	Π_u	469	450	0.79
13	Π_u	114	109	4.00
13	Π_u	114	109	4.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.608
C2	0.000	0.000	-0.608
C3	0.000	0.000	1.963
C4	0.000	0.000	-1.963
C5	0.000	0.000	3.171
C6	0.000	0.000	-3.171
H7	0.000	0.000	4.234
H8	0.000	0.000	-4.234

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2156	1.3549	2.5705	2.5629	3.7785	3.6263	4.8419
C2	1.2156		2.5705	1.3549	3.7785	2.5629	4.8419	3.6263
C3	1.3549	2.5705		3.9254	1.2080	5.1334	2.2714	6.1968
C4	2.5705	1.3549	3.9254		5.1334	1.2080	6.1968	2.2714
C5	2.5629	3.7785	1.2080	5.1334		6.3414	1.0634	7.4048
C6	3.7785	2.5629	5.1334	1.2080	6.3414		7.4048	1.0634
H7	3.6263	4.8419	2.2714	6.1968	1.0634	7.4048		8.4682
H8	4.8419	3.6263	6.1968	2.2714	7.4048	1.0634	8.4682

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	180.000
C2	C1	C3	180.000	C2	C4	C6	180.000
C3	C5	H7	180.000	C4	C6	H8	180.000

All results from a given calculation for C₆H₂ (hexatriyne)

using model chemistry: B1B95/6-311G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.042
2	C	0.042
3	C	-0.352
4	C	-0.352
5	C	0.010
6	C	0.010
7	H	0.300
8	H	0.300

<r²>	224.880
(<r²>)^1/2	14.996

All results from a given calculation for C6H2 (hexatriyne)

using model chemistry: B1B95/6-311G*

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)